N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C17H22N4O3S — CID 55681416

IUPACN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H22N4O3S/c22-15(5-7-20-9-10-25-17(20)24)19-11-13-1-3-14(4-2-13)21-8-6-18-16(23)12-21/h1-4H,5-12H2,(H,18,23)(H,19,22)
InChIKeyQGWJGURKDHZQLN-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.80
Rot. Bonds6

About N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 55681416) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID55681416
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H22N4O3S/c22-15(5-7-20-9-10-25-17(20)24)19-11-13-1-3-14(4-2-13)21-8-6-18-16(23)12-21/h1-4H,5-12H2,(H,18,23)(H,19,22)
InChIKeyQGWJGURKDHZQLN-UHFFFAOYSA-N
XLogP0.80
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 107232666
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18119409
3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 114182021
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 46480401
2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide
CID 55681255
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18108119
3-(2-oxo-1,3-thiazolidin-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 18132515
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
N-[(3-chlorophenyl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17400594
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 55681416) is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is O=C(CCN1CCSC1=O)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is QGWJGURKDHZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-15(5-7-20-9-10-25-17(20)24)19-11-13-1-3-14(4-2-13)21-8-6-18-16(23)12-21/h1-4H,5-12H2,(H,18,23)(H,19,22).
What are the key properties of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 362.46 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 55681416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).